3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine

C12H22F3NO — CID 64730184

IUPAC3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine
SMILESCC1CC(C)CC(OC(CCN)C(F)(F)F)C1
InChIInChI=1S/C12H22F3NO/c1-8-5-9(2)7-10(6-8)17-11(3-4-16)12(13,14)15/h8-11H,3-7,16H2,1-2H3
InChIKeyXDWCDQIPMJIRRM-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.11
Rot. Bonds4

About 3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine

3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine (PubChem CID 64730184) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine
PubChem CID64730184
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine
SMILESCC1CC(C)CC(OC(CCN)C(F)(F)F)C1
InChIInChI=1S/C12H22F3NO/c1-8-5-9(2)7-10(6-8)17-11(3-4-16)12(13,14)15/h8-11H,3-7,16H2,1-2H3
InChIKeyXDWCDQIPMJIRRM-UHFFFAOYSA-N
XLogP3.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine (CID 64730184) is 3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine is CC1CC(C)CC(OC(CCN)C(F)(F)F)C1.
What is the InChIKey of 3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine?
The InChIKey is XDWCDQIPMJIRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-8-5-9(2)7-10(6-8)17-11(3-4-16)12(13,14)15/h8-11H,3-7,16H2,1-2H3.
What are the key properties of 3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine?
3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine has a molecular weight of 253.31 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 64730184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).